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wangzg9292

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WARNING: PSMAXN for non-local potential too small
LDA part: xc-table for Ceperly-Alder, standard interpolation

VERY BAD NEWS! internal error in subroutine IBZKPT:
VERY BAD NEWS! internal error in subroutine IBZKPT:
Reciprocal lattice and k-lattice belong to different class of lattices.      96
Reciprocal lattice and k-lattice belong to different class of lattices.      96

  VERY BAD NEWS! internal error in subroutine IBZKPT:
Reciprocal lattice and k-lattice belong to different class of lattices.      96


VERY BAD NEWS! internal error in subroutine IBZKPT:
Reciprocal lattice and k-lattice belong to different class of lattices.      96
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...           1
reading WAVECAR
entering main loop
       N       E                     dE             d eps       ncg     rms          rms(c)

hit a member that was already found in another star
hit a member that was already found in another star
hit a member that was already found in another star
  hit a member that was already found in another star
hit a member that was already found in another star
hit a member that was already found in another star

ÎÒµÄKPOINTS
Auto-generation
0
Gamma
2  1  2
0  0  0
ÈôÊǰÑKPOINTSÀïÃæµÄ¸ÄΪ2  2  2»òÕ߯äËûµÄÖ÷ÒªÊÇÏàµÈµÄ¾Í²»»á³öÏÖVERY BAD NEWS! internal error in subroutine IBZKPT:
Reciprocal lattice and k-lattice belong to different class of lattices.      96
µÄKµã±¨´í£¬µ«ÊÇ»¹»á³öÏÖ
hit a member that was already found in another star
hit a member that was already found in another star
hit a member that was already found in another star
£¬ÈôÊǰÑINCARÀïÃæÉèÖÃÁËISYM=0¾Í²»»á³öÏÖ
hit a member that was already found in another star
hit a member that was already found in another star
hit a member that was already found in another star
ÕâÑùµÄ´íÎóÁË£¬µ«ÊÇ£¬Èç¹û°Ñ¶Ô³ÆÐÔ¸ÄÁË£¬»á²»»á¼ÆËã½á¹ûºÜÀëÆ×°¡£¿ÆÚ´ý¸ßÊÖ
ÎÒµÄPOSCAR
SYSTEM
1.0
       0.000000000000000       6.564499999999999       3.744350000000001
       4.389100000000000       0.000000000000000       3.744350000000000
       4.389100000000000       6.564500000000000       0.000000000000000
16  4  2
Direct
  0.3791999962413683  -0.3817999962484464   0.1587999913608656
  0.3002000027336180  -0.0520000034011902   0.0470000035129490
-0.3817999962484464   0.3791999962413683  -0.1561999913537875
-0.0520000034011902   0.3002000027336180  -0.2952000028453767
  0.1587999913608656  -0.1561999913537875   0.3791999962413684
  0.0470000035129489  -0.2952000028453767   0.3002000027336180
-0.1561999913537875   0.1587999913608656  -0.3817999962484465
-0.2952000028453767   0.0470000035129490  -0.0520000034011902
-0.1291999962413683   0.6317999962484464   0.0912000086391345
-0.0502000027336180   0.3020000034011902   0.2029999964870511
  0.6317999962484464  -0.1291999962413684   0.4061999913537875
  0.3020000034011902  -0.0502000027336180   0.5452000028453768
  0.0912000086391345   0.4061999913537875  -0.1291999962413683
  0.2029999964870511   0.5452000028453767  -0.0502000027336180
  0.4061999913537874   0.0912000086391344   0.6317999962484465
  0.5452000028453767   0.2029999964870509   0.3020000034011903
  0.2240000069141388  -0.2240000069141388   0.2240000069141388
-0.2240000069141388   0.2240000069141388  -0.2240000069141388
  0.0259999930858612   0.4740000069141387   0.0259999930858612
  0.4740000069141387   0.0259999930858612   0.4740000069141388
  0.0000000000000000   0.0000000000000000   0.0000000000000000
  0.2500000000000000   0.2500000000000000   0.2500000000000000
µ«ÊǼÆËãµÄOSZICARÊÇ¿ÉÒԵģ¬ÏÔʾÕý³££¬»¹ÓоÍÊÇÒªÊÇÌá½»ºǫ́ÔËÐеϰ£¬Ëû»á×Ô¶¯ÖÕÖ¹£¬³öÏÖ£º       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1     0.284985510380E+03    0.28499E+03   -0.13981E+04   328   0.151E+03
p0_30267:  p4_error: interrupt SIGx: 1
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[ Last edited by zzy870720z on 2011-4-28 at 12:49 ]
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wangzg9292(½ð±Ò+1):¸Ðл½»Á÷ 2010-05-06 09:30:53
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Originally posted by wangzg9292 at 2010-05-05 15:02:20:

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Originally posted by luxia0210 at 2010-05-05 17:10:59:



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Originally posted by luxia0210 at 2010-05-05 17:10:59:



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Originally posted by wangzg9292 at 2010-05-05 15:02:20:
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